[(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate

C13H17NO — CID 168922017

IUPAC[(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate
SMILESC=C/C=C(\C=C)O/C(C)=N/C=C\C(=C)C
InChIInChI=1S/C13H17NO/c1-6-8-13(7-2)15-12(5)14-10-9-11(3)4/h6-10H,1-3H2,4-5H3/b10-9-,13-8+,14-12+
InChIKeyIAMMQEZYHHKQPP-QGWQWDGUSA-N
MW203.28 g/mol
LogP3.77
Rot. Bonds5

About [(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate

[(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate (PubChem CID 168922017) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is [(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate.

Molecular Properties

Compound Name[(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate
PubChem CID168922017
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name[(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate
SMILESC=C/C=C(\C=C)O/C(C)=N/C=C\C(=C)C
InChIInChI=1S/C13H17NO/c1-6-8-13(7-2)15-12(5)14-10-9-11(3)4/h6-10H,1-3H2,4-5H3/b10-9-,13-8+,14-12+
InChIKeyIAMMQEZYHHKQPP-QGWQWDGUSA-N
XLogP3.77
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-6-ethenyl-2-methylocta-1,3,5,7-tetraene
CID 163402486
[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
CID 145204463
bis(buta-1,3-diene);2-methylbuta-1,3-diene
CID 161391360
[(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate
CID 171508339
(3Z,5Z)-5-ethenyl-2-methylhepta-1,3,5-triene
CID 142327747
[(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate
CID 118422055
(3Z,5E)-5-[2-[(3E,5Z)-8,8-dimethyl-7-methylidenenona-1,3,5-trien-4-yl]oxypropan-2-yl]-2-methylocta-1,3,5,7-tetraene
CID 130245643
methoxymethane;2-methylbuta-1,3-diene
CID 159763877
ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene
CID 157037906
(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene
CID 58174936
2,3-dimethylbuta-1,3-diene;2-methylpenta-1,3-diene;3-methylpenta-1,3-diene;4-methylpenta-1,3-diene
CID 174661963
N-[(1Z)-3-methylbuta-1,3-dienyl]-1-morpholin-4-ylethanimine
CID 170440486

Frequently Asked Questions

What is the IUPAC name of [(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate?
The IUPAC name of [(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate (CID 168922017) is [(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate.
What is the SMILES notation for [(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate?
The canonical SMILES for [(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate is C=C/C=C(\C=C)O/C(C)=N/C=C\C(=C)C.
What is the InChIKey of [(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate?
The InChIKey is IAMMQEZYHHKQPP-QGWQWDGUSA-N. The full InChI is InChI=1S/C13H17NO/c1-6-8-13(7-2)15-12(5)14-10-9-11(3)4/h6-10H,1-3H2,4-5H3/b10-9-,13-8+,14-12+.
What are the key properties of [(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate?
[(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate has a molecular weight of 203.28 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate is sourced from PubChem (CID 168922017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).